3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea

• ChemBase编号: 192297
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: N(C(=S)NN1C(c2cnccc2)CCCC1)C(=O)c1cnccc1
• Canonical SMILES: S=C(NN1CCCCC1c1cccnc1)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H19N5OS/c23-16(14-6-4-9-19-12-14)20-17(24)21-22-10-2-1-7-15(22)13-5-3-8-18-11-13/h3-6,8-9,11-12,15H,1-2,7,10H2,(H2,20,21,23,24)
• InChIKey: QQMRZAVRNXAHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea
• IUPAC传统名: 3-[2-(pyridin-3-yl)piperidin-1-yl]-1-(pyridine-3-carbonyl)thiourea

登记号

• PubChem SID: 164248207
• PubChem CID: 3682840

理论计算性质

• Acid pKa: 11.972477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4322776
• LogD (pH = 7.4): 1.4372994
• Log P: 1.4373744
• 摩尔折射率: 96.5743 cm^3
• 极化性: 37.278454 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds